Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VD3 : Summary

Code

VD3

One-letter code

X

Molecule name

(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL

Synonyms

VITAMIN D3

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,5E,7Z,14beta,17alpha)-9,10-secocholesta-5,7,10-trien-3-ol
OpenEye OEToolkits 1.5.0 (1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

Formula

C27 H44 O

Formal charge

0

Molecular weight

384.638 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(C)C)CCC12)\C(=C)CC3
SMILES CACTVS 3.341 CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Canonical SMILES CACTVS 3.341 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H](O)CCC3=C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C

IUPAC InChI

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26+,27-/m1/s1

IUPAC InChI key

QYSXJUFSXHHAJI-RWDMXNMGSA-N
VD3

wwPDB Information

Atom count

72 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned